1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione

C14H20N6O3 — CID 56809659

IUPAC1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCNC(=O)CC2)n(C)c1=O
InChIInChI=1S/C14H20N6O3/c1-17-12-11(13(22)18(2)14(17)23)20(9-16-12)8-7-19-5-3-10(21)15-4-6-19/h9H,3-8H2,1-2H3,(H,15,21)
InChIKeyLLDIYQNWLHADLD-UHFFFAOYSA-N
MW320.35 g/mol
LogP-1.74
Rot. Bonds3

About 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione (PubChem CID 56809659) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
PubChem CID56809659
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCN2CCNC(=O)CC2)n(C)c1=O
InChIInChI=1S/C14H20N6O3/c1-17-12-11(13(22)18(2)14(17)23)20(9-16-12)8-7-19-5-3-10(21)15-4-6-19/h9H,3-8H2,1-2H3,(H,15,21)
InChIKeyLLDIYQNWLHADLD-UHFFFAOYSA-N
XLogP-1.74
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-1.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
1,3-dimethyl-7-[2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]ethyl]purine-2,6-dione
CID 10430235
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione
CID 163309791
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 120771351
7-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]-1,3-dimethylpurine-2,6-dione
CID 118724647
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione (CID 56809659) is 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione is Cn1c(=O)c2c(ncn2CCN2CCNC(=O)CC2)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione?
The InChIKey is LLDIYQNWLHADLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-17-12-11(13(22)18(2)14(17)23)20(9-16-12)8-7-19-5-3-10(21)15-4-6-19/h9H,3-8H2,1-2H3,(H,15,21).
What are the key properties of 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione has a molecular weight of 320.35 g/mol, XLogP of -1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione is sourced from PubChem (CID 56809659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).